1-{[3-(4-fluorophenoxymethyl)-1-propyl-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one

• ChemBase编号: 775014
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nc(nn1CCC)COc1ccc(F)cc1)CN1C(=O)CCCC1
• Canonical SMILES: CCCn1nc(nc1CN1CCCCC1=O)COc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O2/c1-2-10-23-17(12-22-11-4-3-5-18(22)24)20-16(21-23)13-25-15-8-6-14(19)7-9-15/h6-9H,2-5,10-13H2,1H3
• InChIKey: AFGFZVLTXYSKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenoxymethyl)-1-propyl-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-{[5-(4-fluorophenoxymethyl)-2-propyl-1,2,4-triazol-3-yl]methyl}piperidin-2-one
• 别名: 1-({3-[(4-fluorophenoxy)methyl]-1-propyl-1H-1,2,4-triazol-5-yl}methyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6759877
• LogD (pH = 7.4): 2.6759925
• Log P: 2.6759925
• 摩尔折射率: 103.8482 cm^3
• 极化性: 35.043888 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.9
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7